Separable dual-space Gaussian pseudopotentials S Goedecker, M Teter, J Hutter Physical Review B 54 (3), 1703, 1996 | 6799 | 1996 |

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn C Hartwigsen, S Gœdecker, J Hutter Physical Review B 58 (7), 3641, 1998 | 4322 | 1998 |

ABINIT: First-principles approach to material and nanosystem properties X Gonze, B Amadon, PM Anglade, JM Beuken, F Bottin, P Boulanger, ... Computer Physics Communications 180 (12), 2582-2615, 2009 | 2994 | 2009 |

Linear scaling electronic structure methods S Goedecker Reviews of Modern Physics 71 (4), 1085, 1999 | 1700 | 1999 |

Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016 | 1305 | 2016 |

Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems S Goedecker The Journal of chemical physics 120 (21), 9911-9917, 2004 | 957 | 2004 |

Efficient linear scaling algorithm for tight-binding molecular dynamics S Goedecker, L Colombo Physical review letters 73 (1), 122, 1994 | 484 | 1994 |

Daubechies wavelets as a basis set for density functional pseudopotential calculations L Genovese, A Neelov, S Goedecker, T Deutsch, SA Ghasemi, A Willand, ... The Journal of chemical physics 129 (1), 2008 | 426 | 2008 |

A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer TW Ko, JA Finkler, S Goedecker, J Behler Nature communications 12 (1), 398, 2021 | 352 | 2021 |

Crystal structure of cold compressed graphite M Amsler, JA Flores-Livas, L Lehtovaara, F Balima, SA Ghasemi, ... Physical review letters 108 (6), 065501, 2012 | 352 | 2012 |

Crystal structure prediction using the minima hopping method M Amsler, S Goedecker The Journal of chemical physics 133 (22), 2010 | 327 | 2010 |

Natural orbital functional for the many-electron problem S Goedecker, CJ Umrigar Physical review letters 81 (4), 866, 1998 | 308 | 1998 |

Fast Radix 2, 3, 4, and 5 Kernels for Fast Fourier Transformations on Computers with Overlapping Multiply--Add Instructions S Goedecker SIAM Journal on Scientific Computing 18 (6), 1605-1611, 1997 | 280 | 1997 |

Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals S Goedecker, M Teter Physical Review B 51 (15), 9455, 1995 | 252 | 1995 |

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network SA Ghasemi, A Hofstetter, S Saha, S Goedecker Physical review B 92 (4), 045131, 2015 | 251 | 2015 |

Efficient solution of Poisson’s equation with free boundary conditions L Genovese, T Deutsch, A Neelov, S Goedecker, G Beylkin The Journal of chemical physics 125 (7), 2006 | 243 | 2006 |

Critical assessment of the self-interaction-corrected–local-density-functional method and its algorithmic implementation S Goedecker, CJ Umrigar Physical Review A 55 (3), 1765, 1997 | 214 | 1997 |

Ultralow thermal conductivity in full Heusler semiconductors J He, M Amsler, Y Xia, SS Naghavi, VI Hegde, S Hao, S Goedecker, ... Physical review letters 117 (4), 046602, 2016 | 205 | 2016 |

Performance optimization of numerically intensive codes S Goedecker, A Hoisie Society for Industrial and Applied Mathematics, 2001 | 202 | 2001 |

Energy landscape of fullerene materials: a comparison of boron to boron nitride and carbon S De, A Willand, M Amsler, P Pochet, L Genovese, S Goedecker Physical review letters 106 (22), 225502, 2011 | 198 | 2011 |